SCC-DV-X_α方法的应用Ⅱ.催化活性研究

Applications of SCC-DV-X_α Method Ⅱ.Study of Catalytic Activity

应用电荷自洽离散变分Xα 方法 (SCC DV Xα)和动力学实验 ,研究了酸碱催化剂对羰基化合物离子型反应的催化活性 .对甲醛模型物的SCC DV Xα 计算表明 ,碱催化剂对甲醛羰基的活化作用比酸催化剂强 ,碱催化剂的催化作用与羰基π键的削弱有关 ,而酸催化剂能提高羰基碳原子的亲电能力 .动力学实验结果与计算结果相一致 .

The catalytic activity of the carbonyl compound catalyzed by acids and bases had been investigated by self consistent charge discrete variation(SCC DV X α)method and homogeneous kinetics measurements.SCC DV X α calculations showed that bases catalyst may weaken π bond of carbonyl group of formaldehyde and acids catalyst could improve the electrophilic ability of carbon atom in carbonyl group.Carbonyl Compounds can be well activated by bases.SCC DV X α calculation proved to be a feasible and convenient method to evaluate catalysts.